cyclohexane-1,2-diamine

• ChemBase ID: 112778
• Molecular Formular: C6H14N2
• Molecular Mass: 114.18876
• Monoisotopic Mass: 114.11569846
• SMILES: NC1CCCCC1N
• Canonical SMILES: NC1CCCCC1N
• InChI: InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2
• InChIKey: SSJXIUAHEKJCMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexane-1,2-diamine
• IUPAC Traditional name: 1,2-cyclohexanediamine
• Synonyms: 1,2-CYCLOHEXANEDIAMINE; DHC 99; 1,2-Cyclohexanediamine; 1,2-Diaminocyclohexane, mixture of cis and trans; cyclohexane-1,2-diamine; 1,2-Diaminocyclohexane, mixture of isomers; 1,2-环己二胺; 1,2-二氨基环己烷（顺反异构体混合物）; 1,2-二氨基环己烷, 异构体混合物

Database IDs

• CAS Number: 694-83-7
• EC Number: 211-776-7
• MDL Number: MFCD00001491
• Beilstein Number: 506142
• PubChem SID: 162098312; 24848059; 24859378
• PubChem CID: 4610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.8559394
• LogD (pH = 7.4): -2.7383268
• Log P: -0.007973737
• Molar Refractivity: 33.952 cm^3
• Polarizability: 14.118806 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Boiling Point: 191°C; 92-93 °C/18 mmHg(lit.)
• Flash Point: 158 °F; 70 °C; 75°C(167°F)
• Density: 0.931 g/ml; 0.931 g/mL at 25 °C(lit.); 0.94
• Refractive Index: 1.4870; n20/D 1.49; n20/D 1.49(lit.)
• Vapor Pressure: 0.4 mmHg ( 20 °C)
• Hydrophobicity(logP): -0.62

Safety Information

• Storage Warning: Air Sensitive
• RTECS: GU8749500
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735; UN2735
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 34; 34-43; R:34
• Safety Statements: 24-26-36/37/39-45; 26-36/37/39-45; S:26-46-64-36/37/39-27/28
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H317-H227
• GHS Precautionary statements: P280-P262-P305+P351+P338-P309-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3

Product Information

• Purity: ~85% (T); 95%; 98%; 99%
• Grade: technical
• Impurities: hexamethylene diamine; hexamethylene imine
• Linear Formula: C6H10(NH2)2

DETAILS

Sigma Aldrich - 132551

Packaging
1 L in glass bottle
18 L in VerSA-Flow™
50, 250 mL in glass bottle